GENERAL INFO

Title: Thiometon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387768
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1924.36055637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4340 -3.2117 1.0736 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8183 -108.7797 -100.2035 -9.2693 -0.3360 -2.4357

JOB |

Energies

Energy Value Units
SCF Done: -1924.36055637 Eh
Zero-point correction 0.214365 Eh
Thermal correction to Energy 0.231794 Eh
Thermal correction to Enthalpy 0.232738 Eh
Thermal correction to Gibbs Free Energy 0.166543 Eh
Sum of electronic and zero-point Energies -1924.146192 Eh
Sum of electronic and thermal Energies -1924.128762 Eh
Sum of electronic and thermal Enthalpies -1924.127818 Eh
Sum of electronic and thermal Free Energies -1924.194014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4340 -3.2117 1.0736 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8183 -108.7797 -100.2035 -9.2693 -0.3360 -2.4357

JOB |

Energies

Energy Value Units
SCF Done: -1924.36055637 Eh

Energy Value Units
HF -1924.3605564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4340 -3.2117 1.0736 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8183 -108.7797 -100.2035 -9.2693 -0.3360 -2.4357

JOB |

Energies

Energy Value Units
SCF Done: -1924.36055637 Eh

Energy Value Units
HF -1924.3605564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4340 -3.2117 1.0736 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8183 -108.7797 -100.2035 -9.2693 -0.3360 -2.4357

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1924.43257790 Eh

Energy Value Units
HF -1924.4325779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 -3.1404 1.2622 4.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3731 -108.0416 -99.5439 -9.3470 0.0778 -2.1722

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